data_17876 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURAL AND FUNCTIONAL ANALYSIS OF A NOVEL POTASSIUM TOXI ARGENTINEAN SCORPION TITYUS TRIVITTATUS REVEALS A NEW KAPPA SUB-FAMILY ; _BMRB_accession_number 17876 _BMRB_flat_file_name bmr17876.str _Entry_type original _Submission_date 2011-08-19 _Accession_date 2011-08-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saucedo-Yanez A. . . 2 'Del Rio-Portilla' F. . . 3 Hernandez-Lopez R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2012-01-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'New tricks of an old pattern: structural versatility of scorpion toxins with common cysteine spacing.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22238341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saucedo 'Alma Leticia' . . 2 Flores-Solis David . . 3 'Rodriguez de la Vega' Ricardo C. . 4 Ramirez-Cordero Belen . . 5 Hernandez-Lopez Rogelio . . 6 Cano-Sanchez Patricia . . 7 Noriega-Navarro Roxana . . 8 Garcia-Valdes Jesus . . 9 Coronas-Valderrama Fredy . . 10 'de Roodt' Adolfo . . 11 Brieba Luis G. . 12 Possani 'Lourival Domingos' . . 13 'Del Rio-Portilla' Federico . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Novel Toxin from De Venom of the Scorpion Tityus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KAPPA-KTX3.1 SCORPION TOXIN' $KAPPA-KTX3.1_SCORPION_TOXIN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KAPPA-KTX3.1_SCORPION_TOXIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KAPPA-KTX3.1_SCORPION_TOXIN _Molecular_mass 3334.915 _Mol_thiol_state present _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GSGCMPEYCAGQCRGKVSQD YCLKNCRCIR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 CYS 5 MET 6 PRO 7 GLU 8 TYR 9 CYS 10 ALA 11 GLY 12 GLN 13 CYS 14 ARG 15 GLY 16 LYS 17 VAL 18 SER 19 GLN 20 ASP 21 TYR 22 CYS 23 LEU 24 LYS 25 ASN 26 CYS 27 ARG 28 CYS 29 ILE 30 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LI3 "Structural And Functional Analysis Of A Novel Potassium Toxin Argentinean Scorpion Tityus Trivittatus Reveals A New Kappa Sub- " 100.00 30 100.00 100.00 6.85e-12 SP B3A0L5 "RecName: Full=Kappa-buthitoxin-Tt2b; Short=Kappa-BUTX-Tt2b [Tityus trivittatus]" 93.33 28 100.00 100.00 1.63e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KAPPA-KTX3.1_SCORPION_TOXIN scorpions 369776 Eukaryota Metazoa Tityus trivittatus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $KAPPA-KTX3.1_SCORPION_TOXIN 'recombinant technology' . Escherichia coli . 'Pet32 modified' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '2.3 mM K-KTX3.1 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KAPPA-KTX3.1_SCORPION_TOXIN 2.3 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'D.A.CASE, ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_DQF-C_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-C' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY '2D 1H-1H TOCSY' '2D DQF-C' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KAPPA-KTX3.1 SCORPION TOXIN' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.095 0.003 2 2 1 1 GLY HA3 H 4.127 0.003 2 3 1 1 GLY H H 8.350 0.003 1 4 2 2 SER H H 8.592 0.003 1 5 2 2 SER HA H 4.507 0.003 1 6 2 2 SER HB2 H 3.843 0.003 2 7 2 2 SER HB3 H 3.843 0.003 2 8 3 3 GLY H H 8.357 0.003 1 9 3 3 GLY HA2 H 3.766 0.003 2 10 3 3 GLY HA3 H 3.798 0.003 2 11 4 4 CYS H H 8.340 0.003 1 12 4 4 CYS HA H 4.800 0.003 1 13 4 4 CYS HB2 H 2.968 0.003 2 14 4 4 CYS HB3 H 3.055 0.003 2 15 5 5 MET H H 8.483 0.003 1 16 5 5 MET HA H 4.747 0.003 1 17 5 5 MET HB2 H 1.981 0.003 2 18 5 5 MET HB3 H 2.281 0.003 2 19 5 5 MET HG2 H 2.575 0.003 2 20 5 5 MET HG3 H 2.748 0.003 2 21 6 6 PRO HB2 H 2.300 0.003 2 22 6 6 PRO HB3 H 1.904 0.003 2 23 6 6 PRO HG2 H 2.143 0.003 2 24 6 6 PRO HG3 H 2.143 0.003 2 25 6 6 PRO HD2 H 3.840 0.003 2 26 6 6 PRO HD3 H 3.840 0.003 2 27 7 7 GLU H H 8.988 0.003 1 28 7 7 GLU HA H 4.003 0.003 1 29 7 7 GLU HB2 H 1.960 0.003 2 30 7 7 GLU HB3 H 2.045 0.003 2 31 7 7 GLU HG2 H 2.396 0.003 2 32 7 7 GLU HG3 H 2.396 0.003 2 33 8 8 TYR H H 7.176 0.003 1 34 8 8 TYR HA H 4.190 0.003 1 35 8 8 TYR HB2 H 3.061 0.003 2 36 8 8 TYR HB3 H 3.162 0.003 2 37 8 8 TYR HD1 H 6.972 0.003 3 38 8 8 TYR HD2 H 6.972 0.003 3 39 8 8 TYR HE1 H 6.626 0.003 3 40 8 8 TYR HE2 H 6.626 0.003 3 41 9 9 CYS H H 7.900 0.003 1 42 9 9 CYS HA H 4.156 0.003 1 43 9 9 CYS HB2 H 2.764 0.003 2 44 9 9 CYS HB3 H 2.845 0.003 2 45 10 10 ALA H H 8.475 0.003 1 46 10 10 ALA HA H 4.022 0.003 1 47 10 10 ALA HB H 1.305 0.003 . 48 11 11 GLY H H 7.244 0.003 1 49 11 11 GLY HA2 H 3.734 0.003 2 50 11 11 GLY HA3 H 3.999 0.003 2 51 12 12 GLN H H 7.457 0.003 1 52 12 12 GLN HA H 4.119 0.003 1 53 12 12 GLN HB2 H 1.484 0.003 2 54 12 12 GLN HB3 H 1.484 0.003 2 55 12 12 GLN HG2 H 1.806 0.003 2 56 12 12 GLN HG3 H 1.900 0.003 2 57 13 13 CYS H H 7.630 0.003 1 58 13 13 CYS HA H 4.952 0.003 1 59 13 13 CYS HB2 H 2.468 0.003 2 60 13 13 CYS HB3 H 3.229 0.003 2 61 14 14 ARG H H 8.725 0.003 1 62 14 14 ARG HA H 4.432 0.003 1 63 14 14 ARG HB2 H 1.728 0.003 2 64 14 14 ARG HB3 H 1.728 0.003 2 65 14 14 ARG HG2 H 1.493 0.003 2 66 14 14 ARG HG3 H 1.595 0.003 2 67 14 14 ARG HD2 H 3.096 0.003 2 68 14 14 ARG HD3 H 3.131 0.003 2 69 15 15 GLY H H 8.405 0.003 1 70 15 15 GLY HA2 H 3.665 0.003 2 71 15 15 GLY HA3 H 4.274 0.003 2 72 16 16 LYS H H 8.243 0.003 1 73 16 16 LYS HA H 3.839 0.003 1 74 16 16 LYS HB2 H 1.733 0.003 2 75 16 16 LYS HB3 H 1.800 0.003 2 76 16 16 LYS HG2 H 1.334 0.003 2 77 16 16 LYS HG3 H 1.405 0.003 2 78 16 16 LYS HD2 H 1.589 0.003 2 79 16 16 LYS HD3 H 1.680 0.003 2 80 16 16 LYS HE2 H 2.950 0.003 2 81 16 16 LYS HE3 H 2.950 0.003 2 82 17 17 VAL H H 7.990 0.003 1 83 17 17 VAL HA H 3.752 0.003 1 84 17 17 VAL HB H 1.910 0.003 1 85 17 17 VAL HG1 H 0.873 0.003 . 86 17 17 VAL HG2 H 0.993 0.003 . 87 18 18 SER H H 8.323 0.003 1 88 18 18 SER HA H 4.183 0.003 1 89 18 18 SER HB2 H 3.847 0.003 2 90 18 18 SER HB3 H 3.916 0.003 2 91 19 19 GLN H H 8.281 0.003 1 92 19 19 GLN HA H 3.563 0.003 1 93 19 19 GLN HB2 H 1.910 0.003 2 94 19 19 GLN HB3 H 2.053 0.003 2 95 19 19 GLN HG2 H 2.217 0.003 2 96 19 19 GLN HG3 H 2.364 0.003 2 97 19 19 GLN HE21 H 6.709 0.003 2 98 19 19 GLN HE22 H 7.295 0.003 2 99 20 20 ASP H H 8.737 0.003 1 100 20 20 ASP HA H 4.391 0.003 1 101 20 20 ASP HB2 H 2.630 0.003 2 102 20 20 ASP HB3 H 2.885 0.003 2 103 21 21 TYR H H 7.999 0.003 1 104 21 21 TYR HA H 4.161 0.003 1 105 21 21 TYR HB2 H 3.144 0.003 2 106 21 21 TYR HB3 H 3.351 0.003 2 107 21 21 TYR HD1 H 7.201 0.003 3 108 21 21 TYR HD2 H 7.201 0.003 3 109 21 21 TYR HE1 H 6.560 0.003 3 110 21 21 TYR HE2 H 6.560 0.003 3 111 22 22 CYS H H 8.545 0.003 1 112 22 22 CYS HA H 4.430 0.003 1 113 22 22 CYS HB2 H 3.238 0.003 2 114 22 22 CYS HB3 H 3.502 0.003 2 115 23 23 LEU H H 8.217 0.003 1 116 23 23 LEU HA H 4.054 0.003 1 117 23 23 LEU HB2 H 1.918 0.003 2 118 23 23 LEU HB3 H 2.030 0.003 2 119 23 23 LEU HG H 1.495 0.003 1 120 23 23 LEU HD1 H 0.762 0.003 . 121 23 23 LEU HD2 H 0.931 0.003 . 122 24 24 LYS H H 6.849 0.003 1 123 24 24 LYS HA H 4.318 0.003 1 124 24 24 LYS HB2 H 1.651 0.003 2 125 24 24 LYS HB3 H 1.651 0.003 2 126 24 24 LYS HG2 H 1.302 0.003 2 127 24 24 LYS HG3 H 1.408 0.003 2 128 24 24 LYS HD2 H 1.566 0.003 2 129 24 24 LYS HD3 H 1.566 0.003 2 130 24 24 LYS HE2 H 2.902 0.003 2 131 24 24 LYS HE3 H 2.902 0.003 2 132 24 24 LYS HZ H 5.350 0.003 1 133 25 25 ASN H H 8.082 0.003 1 134 25 25 ASN HA H 4.687 0.003 1 135 25 25 ASN HB2 H 1.984 0.003 2 136 25 25 ASN HB3 H 2.434 0.003 2 137 26 26 CYS H H 9.940 0.003 1 138 26 26 CYS HA H 4.443 0.003 1 139 26 26 CYS HB2 H 3.296 0.003 2 140 26 26 CYS HB3 H 3.214 0.003 2 141 27 27 ARG H H 7.238 0.003 1 142 27 27 ARG HA H 4.669 0.003 1 143 27 27 ARG HB2 H 1.719 0.003 2 144 27 27 ARG HB3 H 2.004 0.003 2 145 27 27 ARG HG2 H 1.527 0.003 2 146 27 27 ARG HG3 H 1.527 0.003 2 147 27 27 ARG HD2 H 3.226 0.003 2 148 27 27 ARG HD3 H 3.226 0.003 2 149 27 27 ARG HE H 7.189 0.003 1 150 28 28 CYS H H 8.568 0.003 1 151 28 28 CYS HA H 4.802 0.003 1 152 28 28 CYS HB2 H 2.516 0.003 2 153 28 28 CYS HB3 H 3.226 0.003 2 154 29 29 ILE H H 7.528 0.003 1 155 29 29 ILE HA H 3.510 0.003 1 156 29 29 ILE HB H 1.346 0.003 1 157 29 29 ILE HG12 H 0.863 0.003 2 158 29 29 ILE HG13 H 0.753 0.003 2 159 29 29 ILE HG2 H 0.649 0.003 . 160 29 29 ILE HD1 H 0.555 0.003 . 161 30 30 ARG H H 7.525 0.003 1 162 30 30 ARG HA H 3.958 0.003 1 163 30 30 ARG HB2 H 1.632 0.003 2 164 30 30 ARG HB3 H 1.728 0.003 2 165 30 30 ARG HG2 H 1.569 0.003 2 166 30 30 ARG HG3 H 1.461 0.003 2 167 30 30 ARG HD2 H 3.084 0.003 2 168 30 30 ARG HD3 H 3.084 0.003 2 169 30 30 ARG HE H 7.081 0.003 1 stop_ save_